4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide

C8H7ClN6O3 — CID 135803711

IUPAC4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESCn1ccc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Cl)n1
InChIInChI=1S/C8H7ClN6O3/c1-14-3-2-4(13-14)10-8(16)6-5(9)7(12-11-6)15(17)18/h2-3H,1H3,(H,11,12)(H,10,13,16)
InChIKeyMXGSVDPJOPTNLQ-UHFFFAOYSA-N
MW270.64 g/mol
LogP0.96
Rot. Bonds3

About 4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide

4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803711) has the molecular formula C8H7ClN6O3 and a molecular weight of 270.64 g/mol. Its IUPAC name is 4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803711
Molecular FormulaC8H7ClN6O3
Molecular Weight270.64 g/mol
Exact Mass270.03
IUPAC Name4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESCn1ccc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Cl)n1
InChIInChI=1S/C8H7ClN6O3/c1-14-3-2-4(13-14)10-8(16)6-5(9)7(12-11-6)15(17)18/h2-3H,1H3,(H,11,12)(H,10,13,16)
InChIKeyMXGSVDPJOPTNLQ-UHFFFAOYSA-N
XLogP0.96
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.64
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803586
N-(5-bromo-2-pyridinyl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide
CID 135803518
4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135829892
4-chloro-5-nitro-1H-pyrazole-3-carbohydrazide
CID 135645599
4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803693
N-(1-methylpyrazol-3-yl)-5-nitrothiophene-2-carboxamide
CID 16796460
4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 135803724
4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803387
4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803794
4-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 135803539
4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide
CID 135505052
4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803520

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide (CID 135803711) is 4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide is Cn1ccc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Cl)n1.
What is the InChIKey of 4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is MXGSVDPJOPTNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN6O3/c1-14-3-2-4(13-14)10-8(16)6-5(9)7(12-11-6)15(17)18/h2-3H,1H3,(H,11,12)(H,10,13,16).
What are the key properties of 4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide?
4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 270.64 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).